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Compound Detail

CHEMBL4642414

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O=c1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2[nH]c2cc(F)cc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642414
Phase Preclinical
Structure Type MOL
InChI Key XOCHZYILBDYWKU-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names

Molecular Properties

405.3
MW (Da)
5.56
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12F5NO2
MW 405.32
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 10.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 10.08 9.3675 0.1 4
Plasmodium berghei
CHEMBL612653
 IC50 9.92 9.92 0.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 175.0 ng.hr.mL-1 Mus musculus
AUC 187.0 ng.hr.mL-1 Mus musculus
AUC 11485.0 ng.hr.mL-1 Mus musculus
AUC 11570.0 ng.hr.mL-1 Mus musculus
Cmax 48.11 nM Mus musculus
Cmax 2282.15 nM Mus musculus
MRT 6.2 hr Mus musculus
MRT 8.3 hr Mus musculus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Mus musculus
T1/2 5.9 hr Mus musculus
T1/2 6.8 hr Mus musculus
Tmax 1.0 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.084 nM 10.08 Antimalarial activity against multidrug resistant Plasmodium falciparum D6 infec... 32390431
Plasmodium berghei IC50 = 0.12 nM 9.92 Antimalarial activity against luciferase-expressing Plasmodium berghei ANKA 676m... 32390431
Plasmodium falciparum IC50 = 0.13 nM 9.89 Antimalarial activity against multidrug resistant Plasmodium falciparum 7G8 infe... 32390431
Plasmodium falciparum IC50 = 0.21 nM 9.68 Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 infe... 32390431
Plasmodium falciparum IC50 = 15.0 nM 7.82 Antimalarial activity against multidrug resistant Plasmodium falciparum Tm90-C2B... 32390431

Literature References

PubMed DOI Target Context # Activities
32390431 10.1021/acs.jmedchem.0c00539 ADMET 18
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium falciparum 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium berghei 4
32390431 10.1021/acs.jmedchem.0c00539 Plasmodium yoelii 2
32390431 10.1021/acs.jmedchem.0c00539 HepG2 1
32390431 10.1021/acs.jmedchem.0c00539 Unchecked 1

Data from ChEMBL 36 via Core Engine